57825479
  -OEChem-04192409482D

 53 56  0     0  0  0  0  0  0999 V2000
    8.9962    1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57825479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAAAAAADAzhnw4z/vcIFACoAyZifACCiCkhIqAJmCA+bJiMbqLE+ducNChsxhPI6CewwBAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[2-(2-fluorophenyl)-6-methoxy-quinazolin-4-yl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(2-fluorophenyl)-6-methoxy-4-quinazolinyl]-1-piperazinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[2-(2-fluorophenyl)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[2-(2-fluorophenyl)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[2-(2-fluorophenyl)-6-methoxy-quinazolin-4-yl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(2-fluorophenyl)-6-methoxy-quinazolin-4-yl]piperazine-1-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23FN4O3/c1-3-30-22(28)27-12-10-26(11-13-27)21-17-14-15(29-2)8-9-19(17)24-20(25-21)16-6-4-5-7-18(16)23/h4-9,14H,3,10-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UTZQTJYSQRTPPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
410.17541877

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23FN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)N1CCN(CC1)C2=NC(=NC3=C2C=C(C=C3)OC)C4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)N1CCN(CC1)C2=NC(=NC3=C2C=C(C=C3)OC)C4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.17541877

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
14  16  8
14  17  8
16  19  8
17  20  8
19  21  8
20  21  8
22  24  8
22  25  8
24  27  8
25  28  8
27  29  8
28  29  8
7  13  8
7  18  8
8  16  8
8  18  8

$$$$